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EC number: 207-924-5 | CAS number: 501-52-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA and PBT profiler
- Qualifier:
- according to guideline
- Guideline:
- other: Modelling database
- Principles of method if other than guideline:
- Prediction done using BCFBAF Program (v3.00) model and PBT profiler
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - IUPAC name: 3-phenylpropanoic acid
- Molecular formula: C9H10O2
- Molecular weight: 150.176 g/mol
- Smiles: c1(CCC(O)=O)ccccc1
- InChI: 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- Substance type: Organic
- Physical state: solid - Radiolabelling:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- not specified
- Water / sediment media type:
- natural water: freshwater
- Test temperature:
- 25 deg.C
- Reference substance (positive control):
- not specified
- Temp.:
- 25 °C
- Type:
- BCF
- Value:
- 3.2 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: estimated
- Remarks on result:
- other: Non bioaccumulative
- Validity criteria fulfilled:
- not specified
- Conclusions:
- From BCFBAF Program (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for 3-phenylpropanoic acid is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3-phenylpropanoic acid is not expected to bio accumulate in the aquatic environment.
- Executive summary:
From BCFBAF Program (v3.00) model of EPI suite and PBT profiler the estimated bio concentration factor (BCF) for 3-phenylpropanoic acid is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3-phenylpropanoic acid is not expected to bio accumulate in the aquatic environment.
Reference
EPI SUITE prediction:
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(O)CCc(cccc1)c1
CHEM : Benzenepropanoic acid
MOL FOR: C9 H10 O2
MOL WT : 150.18
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.155 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.83 (BAF = 6.71 L/kg wet-wt)
Log Kow (experimental): 1.84
Log Kow used by BCF estimates: 1.84
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
Description of key information
From BCFBAF (v3.00) model of EPI suite Program and PBT profiler the estimated bio concentration factor (BCF) for 3-phenylpropanoic acid is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3-phenylpropanoic acid is not expected to bio accumulate in the aquatic environment.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.2 L/kg ww
Additional information
Three studies including all predicted data from validated models for bioaccumulation (BCF) endpoint of target chemical 3-phenylpropanoic acid (Cas no. 501-52-0) were summarized as follows:
First study from prediction done using BCFBAF (v3.00) model and PBT profiler which indicate the estimated bio concentration factor (BCF) for 3-phenylpropanoic acid is 3.2 L/kg wet-wt which does not exceed the bioconcentration threshold of 2000.Thus it is concluded that 3-phenylpropanoic acid is not expected to bio accumulate in the aquatic environment.
Above prediction supported by data Scifinder database which suggest the Bioconcentration factor (BCF) for target chemical 3-phenylpropanoic acid was predicted to be 4.05 at pH 1,4.04 at pH 2, 3.96 at pH 3, 3.31 at pH 4, 1.26 at pH 5, 1 at pH range 6-10 and temperature 25 deg.C.Based on the BCF concentration at all range of pH it is concluded that the test chemical 3-phenylpropanoic acid is non bioaccumulative in nature as it does not exceed the BCF criteria of 2000.
Last study from Chemspider - ACD/PhysChem Suite prediction model indicate the Bioconcentration factor (BCF) for target chemical 3-phenylpropanoic acid was estimated to be 2.38 at pH 5.5 and 1 at pH 7.4 at temperature 25 deg.C.
Thus all available studies for bioaccumulation endpoint concluded that the test substance 3-phenylpropanoic acid (Cas no. 501-52-0) is expected to be non Bioaccumulative in aquatic environment.
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